Local atomic structure of superconducting FeSe1xTex

Despina Louca, K. Horigane, A. Llobet, R. Arita, S. Ji, N. Katayama, S. Konbu, K. Nakamura, T.-Y. Koo, P. Tong, and K. Yamada
Phys. Rev. B 81, 134524 – Published 26 April 2010

Abstract

The isovalent substitution of Te for Se in the superconducting α-FeSe raises TC where the average chalcogen–Fe bond angle decreases and the chalcogen-Fe distance increases. Locally, however, the Se and Te ions do not share the same site and have two distinct z coordinates, in contrast to what is presumed in the P4/nmm symmetry. The local bond angle between the chalcogens and Fe increases with the substitution, consistent with the rise in TC, the Fe–Te bonds become shorter than in the binary FeTe, while the Fe–Se bonds stay the same as in the binary. Ab initio calculations based on spin density functional theory yielded an optimized structure with distinct z coordinates for Se and Te, in addition to a stronger hybridization of Te with Fe.

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  • Received 21 January 2010

DOI:https://doi.org/10.1103/PhysRevB.81.134524

©2010 American Physical Society

Authors & Affiliations

Despina Louca1, K. Horigane2, A. Llobet3, R. Arita4,5, S. Ji1, N. Katayama1, S. Konbu4, K. Nakamura4,5, T.-Y. Koo6, P. Tong1, and K. Yamada3

  • 1Department of Physics, University of Virginia, Charlottesville, Virginia 22904, USA
  • 2WPI Advanced Institute for Materials Research, Tohoku University, Katahira 2-1-1, Aoba, Sendai 980-8577, Japan
  • 3Los Alamos National Laboratory, MS H805, Los Alamos, New Mexico 87545, USA
  • 4Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113-8656, Japan
  • 5JST, TRIP, Sanbancho, Chiyoda, Tokyo 102-0075, Japan
  • 6Pohang Accelerator Laboratory, Pohang University of Science and Technology, Pohang 790-784, Korea

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Issue

Vol. 81, Iss. 13 — 1 April 2010

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